3-(4-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenyl)prop-2-yn-1-ol

• ChemBase编号: 587586
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C#CCO)cc1)Cc1nc(on1)CC
• Canonical SMILES: OCC#Cc1ccc(cc1)c1n(cnc1c1ccccc1)Cc1noc(n1)CC
• InChI: InChI=1S/C23H20N4O2/c1-2-21-25-20(26-29-21)15-27-16-24-22(18-8-4-3-5-9-18)23(27)19-12-10-17(11-13-19)7-6-14-28/h3-5,8-13,16,28H,2,14-15H2,1H3
• InChIKey: FCPQPRKOSIGBPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenyl)prop-2-yn-1-ol
• IUPAC传统名: 3-(4-{3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-phenylimidazol-4-yl}phenyl)prop-2-yn-1-ol
• 别名: 3-(4-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.114771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8611538
• LogD (pH = 7.4): 4.099441
• Log P: 4.103699
• 摩尔折射率: 109.9422 cm^3
• 极化性: 44.162533 Å^3
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.06
• LOG S: -6.32
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 7